[Pw_forum] vc-relax - Convergence Problems
Andre Martinotto
almartinotto at gmail.com
Fri Aug 20 20:07:45 CEST 2010
Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the values
of the enthaply.
Best regards,
André Luis Martinotto
Andre Martinotto
Email: almartinotto at gmail.com
Computing Department
Universidade de Caxias do Sul
Caxias do Sul - RS, Brazil
enthalpy old = -1018.4377035275 Ry
enthalpy new = -1018.4494900797 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4494900797 Ry
enthalpy new = -1018.4568547798 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4568547798 Ry
enthalpy new = -1018.4624673172 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4624673172 Ry
enthalpy new = -1018.4675637420 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4675637420 Ry
enthalpy new = -1018.4745374801 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4745374801 Ry
enthalpy new = -1018.4787658712 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4787658712 Ry
enthalpy new = -1018.4839453395 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4839453395 Ry
enthalpy new = -1018.4906317150 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4906317150 Ry
enthalpy new = -1018.4927767110 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4927767110 Ry
enthalpy new = -1018.4939707446 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4939707446 Ry
enthalpy new = -1018.4946012005 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4946012005 Ry
enthalpy new = -1018.4951369286 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4951369286 Ry
enthalpy new = -1018.4955690712 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4955690712 Ry
enthalpy new = -1018.4961210855 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4961210855 Ry
enthalpy new = -1018.4964627786 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4964627786 Ry
enthalpy new = -1018.4971749436 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4971749436 Ry
enthalpy new = -1018.4985789257 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4985789257 Ry
enthalpy new = -1018.4996031008 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.4996031008 Ry
enthalpy new = -1018.5008017865 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5008017865 Ry
enthalpy new = -1018.5036232518 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5036232518 Ry
enthalpy new = -1018.5070595112 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5070595112 Ry
enthalpy new = -1018.5117630729 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5117630729 Ry
enthalpy new = -1018.5170591719 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5170591719 Ry
enthalpy new = -1018.5222913399 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5222913399 Ry
enthalpy new = -1018.5282241124 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5282241124 Ry
enthalpy new = -1018.5342597827 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5342597827 Ry
enthalpy new = -1018.5406966898 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5406966898 Ry
enthalpy new = -1018.5469217329 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5469217329 Ry
enthalpy new = -1018.5530869862 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5530869862 Ry
enthalpy new = -1018.5599277199 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5599277199 Ry
enthalpy new = -1018.5668277117 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5668277117 Ry
enthalpy new = -1018.5740583719 Ry
CASE: enthalpy_new < enthalpy_old
enthalpy old = -1018.5740583719 Ry
enthalpy new = -1018.5816796313 Ry
**
On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:
> is the enthalpy decreasing during the relaxation ?
> stefano
>
> Andre Martinotto wrote:
> > Dear Stefano,
> >
> > Sorry. I sent the wrong input file. The outputs correspond to the file
> > below.
> >
> > Best regards,
> > André Luis Martinotto
> >
> > Andre Martinotto
> > Email: almartinotto at gmail.com
> > Computing Department
> > Universidade de Caxias do Sul
> > Caxias do Sul - RS, Brazil
> >
> > &CONTROL
> > title = CoSb3 ,
> > calculation = 'vc-relax',
> > restart_mode = 'restart',
> > wf_collect = .true. ,
> > outdir = '/dados/almartin/est2_a' ,
> > wfcdir = '/dados/almartin/est2_a' ,
> > pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,
> > prefix = 'est1' ,
> > etot_conv_thr = 1.0D-4 ,
> > forc_conv_thr = 1.0D-3 ,
> > tstress = .true. ,
> > tprnfor = .true.
> > /
> > &SYSTEM
> > ibrav = 1,
> > A = 8.5012 ,
> > nat = 32,
> > ntyp = 2,
> > ecutwfc = 30. ,
> > ecutrho = 300 ,
> > input_dft = 'PBE' ,
> > occupations = 'smearing' ,
> > degauss = 0.01 ,
> > smearing = 'marzari-vanderbilt' ,
> > /
> > &ELECTRONS
> > conv_thr = 1.0D-9 ,
> > startingpot = 'atomic' ,
> > startingwfc = 'atomic' ,
> > mixing_mode = 'plain' ,
> > mixing_beta = 0.7D0 ,
> > diagonalization = 'david' ,
> > /
> > &IONS
> > ion_dynamics = 'bfgs' ,
> > ion_positions = 'default' ,
> > /
> > &CELL
> > cell_dynamics = 'bfgs' ,
> > press = 0.D0 ,
> > press_conv_thr = 0.2D0 ,
> > cell_factor = 1.5D0 ,
> > /
> > ATOMIC_SPECIES
> > Co 58.93300 Co.pbe-nd-rrkjus.UPF
> > Sb 121.76000 Sb.pbe-rrkjus.UPF
> > ATOMIC_POSITIONS crystal
> > Co 0.25 0.25 0.25 1 1 1
> > Co 0.75 0.75 0.25 1 1 1
> > Co 0.75 0.25 0.75 1 1 1
> > Co 0.25 0.75 0.75 1 1 1
> > Co 0.75 0.75 0.75 1 1 1
> > Co 0.25 0.25 0.75 1 1 1
> > Co 0.25 0.75 0.25 1 1 1
> > Co 0.75 0.25 0.25 1 1 1
> > Sb 0 0.6646 0.8421 1 1 1
> > Sb 0 0.3354 0.8421 1 1 1
> > Sb 0 0.6646 0.1579 1 1 1
> > Sb 0 0.3354 0.1579 1 1 1
> > Sb 0.8421 0 0.6646 1 1 1
> > Sb 0.6646 0.8421 0 1 1 1
> > Sb 0.8421 0 0.3354 1 1 1
> > Sb 0.3354 0.8421 0 1 1 1
> > Sb 0.1579 0 0.6646 1 1 1
> > Sb 0.6646 0.1579 0 1 1 1
> > Sb 0.1579 0 0.3354 1 1 1
> > Sb 0. 0. 0. 0 0 0
> > Sb 0.5 0.1646 0.3421 1 1 1
> > Sb 0.5 0.8354 0.3421 1 1 1
> > Sb 0.5 0.1646 0.6579 1 1 1
> > Sb 0.5 0.8354 0.6579 1 1 1
> > Sb 0.3421 0.5 0.1646 1 1 1
> > Sb 0.1646 0.3421 0.5 1 1 1
> > Sb 0.3421 0.5 0.8354 1 1 1
> > Sb 0.8354 0.3421 0.5 1 1 1
> > Sb 0.6579 0.5 0.1646 1 1 1
> > Sb 0.1646 0.6579 0.5 1 1 1
> > Sb 0.6579 0.5 0.8354 1 1 1
> > Sb 0.5 0.5 0.5 0 0 0
> > K_POINTS automatic
> > 8 8 8 0 0 0
> >
> >
> >
> > On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli <
> degironc at sissa.it>wrote:
> >
> >
> >> you ARE NOT making a vc-relaxation unless you specify
> >> calculation='vc-relax'
> >> stefano
> >>
> >> Andre Martinotto wrote:
> >>
> >>> Dear all,
> >>>
> >>> I'm trying to make a vc-relax optimization of a structure with
> vacancies,
> >>> but I'm having some problems for convergence. I have a problem with
> >>>
> >> forces
> >>
> >>> convergence. Below the input file as are the force and stress results.
> >>>
> >>> Someone would have some suggestion to solve this problem?
> >>>
> >>> Thanks!
> >>>
> >>> Best regards,
> >>> André Luis Martinotto
> >>>
> >>> Andre Martinotto
> >>> Email: almartinotto at gmail.com
> >>> Computing Department
> >>> Universidade de Caxias do Sul
> >>> Caxias do Sul - RS, Brazil
> >>>
> >>>
> >>>
> >>>
> >>> /------------------------------------- input file
> >>> ---------------------------------------/
> >>> &CONTROL
> >>> title = CoSb3 ,
> >>> calculation = 'relax',
> >>> restart_mode = 'restart',
> >>> wf_collect = .true. ,
> >>> outdir = '/dados/almartin/est2_a' ,
> >>> wfcdir = '/dados/almartin/est2_a' ,
> >>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,
> >>> prefix = 'est1' ,
> >>> etot_conv_thr = 1.0D-4 ,
> >>> forc_conv_thr = 1.0D-3 ,
> >>> tstress = .true. ,
> >>> tprnfor = .true.
> >>> /
> >>> &SYSTEM
> >>> ibrav = 1,
> >>> A = 8.5012 ,
> >>> nat = 32,
> >>> ntyp = 2,
> >>> ecutwfc = 30. ,
> >>> ecutrho = 300 ,
> >>> input_dft = 'PBE' ,
> >>> occupations = 'smearing' ,
> >>> degauss = 0.01 ,
> >>> smearing = 'marzari-vanderbilt' ,
> >>> /
> >>> &ELECTRONS
> >>> conv_thr = 1.0D-9 ,
> >>> startingpot = 'atomic' ,
> >>> startingwfc = 'atomic' ,
> >>> mixing_mode = 'plain' ,
> >>> mixing_beta = 0.7D0 ,
> >>> diagonalization = 'david' ,
> >>> /
> >>> &IONS
> >>> ion_dynamics = 'bfgs' ,
> >>> ion_positions = 'default' ,
> >>> /
> >>> &CELL
> >>> cell_dynamics = 'bfgs' ,
> >>> press = 0.D0 ,
> >>> press_conv_thr = 0.2D0 ,
> >>> cell_factor = 1.5D0 ,
> >>> /
> >>> ATOMIC_SPECIES
> >>> Co 58.93300 Co.pbe-nd-rrkjus.UPF
> >>> Sb 121.76000 Sb.pbe-rrkjus.UPF
> >>> ATOMIC_POSITIONS crystal
> >>> Co 0.25 0.25 0.25 1 1 1
> >>> Co 0.75 0.75 0.25 1 1 1
> >>> Co 0.75 0.25 0.75 1 1 1
> >>> Co 0.25 0.75 0.75 1 1 1
> >>> Co 0.75 0.75 0.75 1 1 1
> >>> Co 0.25 0.25 0.75 1 1 1
> >>> Co 0.25 0.75 0.25 1 1 1
> >>> Co 0.75 0.25 0.25 1 1 1
> >>> Sb 0 0.6646 0.8421 1 1 1
> >>> Sb 0 0.3354 0.8421 1 1 1
> >>> Sb 0 0.6646 0.1579 1 1 1
> >>> Sb 0 0.3354 0.1579 1 1 1
> >>> Sb 0.8421 0 0.6646 1 1 1
> >>> Sb 0.6646 0.8421 0 1 1 1
> >>> Sb 0.8421 0 0.3354 1 1 1
> >>> Sb 0.3354 0.8421 0 1 1 1
> >>> Sb 0.1579 0 0.6646 1 1 1
> >>> Sb 0.6646 0.1579 0 1 1 1
> >>> Sb 0.1579 0 0.3354 1 1 1
> >>> Sb 0. 0. 0. 0 0 0
> >>> Sb 0.5 0.1646 0.3421 1 1 1
> >>> Sb 0.5 0.8354 0.3421 1 1 1
> >>> Sb 0.5 0.1646 0.6579 1 1 1
> >>> Sb 0.5 0.8354 0.6579 1 1 1
> >>> Sb 0.3421 0.5 0.1646 1 1 1
> >>> Sb 0.1646 0.3421 0.5 1 1 1
> >>> Sb 0.3421 0.5 0.8354 1 1 1
> >>> Sb 0.8354 0.3421 0.5 1 1 1
> >>> Sb 0.6579 0.5 0.1646 1 1 1
> >>> Sb 0.1646 0.6579 0.5 1 1 1
> >>> Sb 0.6579 0.5 0.8354 1 1 1
> >>> Sb 0.5 0.5 0.5 0 0 0
> >>> K_POINTS automatic
> >>> 8 8 8 0 0 0
> >>>
> >>> /------------------------------------- stress results
> >>> --------------------------------------/
> >>>
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.77
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 9.48
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 11.91
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 4.78
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -6.89
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -2.65
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 1.31
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 5.44
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 2.47
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -2.82
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -1.30
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.08
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.71
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 1.11
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.70
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.16
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -0.77
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -1.30
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -1.45
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -1.23
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -0.56
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.39
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 1.24
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 1.92
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 2.18
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 2.16
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 1.82
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 1.35
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.75
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> 0.30
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -0.03
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -0.37
> >>> entering subroutine stress ...
> >>> total stress (Ry/bohr**3) (kbar) P=
> >>> -0.72
> >>>
> >>> /------------------------------------- force results
> >>> --------------------------------------/
> >>>
> >>> Total force = 0.072779 Total SCF correction = 0.000066
> >>> Total force = 0.053372 Total SCF correction = 0.000053
> >>> Total force = 0.044120 Total SCF correction = 0.000023
> >>> Total force = 0.045980 Total SCF correction = 0.000024
> >>> Total force = 0.049875 Total SCF correction = 0.000027
> >>> Total force = 0.043061 Total SCF correction = 0.000055
> >>> Total force = 0.033627 Total SCF correction = 0.000027
> >>> Total force = 0.024939 Total SCF correction = 0.000032
> >>> Total force = 0.022018 Total SCF correction = 0.000009
> >>> Total force = 0.015573 Total SCF correction = 0.000049
> >>> Total force = 0.013346 Total SCF correction = 0.000039
> >>> Total force = 0.010870 Total SCF correction = 0.000017
> >>> Total force = 0.010344 Total SCF correction = 0.000031
> >>> Total force = 0.016943 Total SCF correction = 0.000021
> >>> Total force = 0.015429 Total SCF correction = 0.000031
> >>> Total force = 0.013450 Total SCF correction = 0.000013
> >>> Total force = 0.015799 Total SCF correction = 0.000010
> >>> Total force = 0.023243 Total SCF correction = 0.000032
> >>> Total force = 0.028594 Total SCF correction = 0.000015
> >>> Total force = 0.038065 Total SCF correction = 0.000030
> >>> Total force = 0.044262 Total SCF correction = 0.000073
> >>> Total force = 0.048789 Total SCF correction = 0.000054
> >>> Total force = 0.053071 Total SCF correction = 0.000047
> >>> Total force = 0.057755 Total SCF correction = 0.000030
> >>> Total force = 0.061205 Total SCF correction = 0.000057
> >>> Total force = 0.063732 Total SCF correction = 0.000055
> >>> Total force = 0.065333 Total SCF correction = 0.000069
> >>> Total force = 0.067697 Total SCF correction = 0.000029
> >>> Total force = 0.071297 Total SCF correction = 0.000042
> >>> Total force = 0.075401 Total SCF correction = 0.000020
> >>> Total force = 0.080403 Total SCF correction = 0.000064
> >>> Total force = 0.086012 Total SCF correction = 0.000030
> >>> Total force = 0.091511 Total SCF correction = 0.000033
> >>>
> >>>
> >>>
> ------------------------------------------------------------------------
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